Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert October 2022 Quantum Chemistry My Settings Autonomous (AI-driven) materials science  Martin L. Green, Benji Maruyama, and Joshua Schrier Applied Physics Reviews 9, 030401 (2022) Read the article → The exact exchange–correlation potential in time-dependent density functional theory: Choreographing electrons with steps and peaks    Davood Dar, Lionel Lacombe, and Neepa T. Maitra Chem. Phys. Rev. 3, 031307 (2022) Read the article → Variability of band alignment between WS2 and SiO2: Intrinsic versus extrinsic contributions    Gilles Delie, Peter M. Litwin, Gaby C. Abad, Stephen J. McDonnell, Daniele Chiappe, and Valeri V. Afanasiev Journal of Vacuum Science & Technology A 40, 062201 (2022) Read the article → Effects of frequency and pulse width on electron density, hydrogen peroxide generation, and perfluorooctanoic acid mineralization in a nanosecond pulsed discharge gas-liquid plasma reactor  Radha Krishna Murthy Bulusu, Shurik Yatom, Christopher W. Patterson, Robert J. Wandell, and Bruce R. Locke Journal of Vacuum Science & Technology A 40, 063001 (2022) Read the article → Ionization balance of non-LTE plasmas from an average-atom collisional-radiative model    A. A. Ovechkin, P. A. Loboda, A. S. Korolev, S. V. Kolchugin, I. Yu. Vichev, A. D. Solomyannaya, D. A. Kim, and A. S. Grushin Matter and Radiation at Extremes 7, 064401 (2022) Read the article → Coupled-cluster method for nucleonic matter using GPU tensor cores  S. Mishev, and M. Savova AIP Conference Proceedings 2522, 090007 (2022) Read the article → Intrinsically enhanced anomalous Hall conductivity and Hall angle in Sb-doped magnetic Weyl semimetal Co3Sn2S2    Jianlei Shen, Shen Zhang, Tingting Liang, Jing Wang, Qingqi Zeng, Yibo Wang, Hongxiang Wei, Enke Liu, and Xiaohong Xu APL Materials 10, 090705 (2022) Read the article → ν = 0 quantum Hall state in a cadmium arsenide thin film    Binghao Guo, Alexander C. Lygo, Xi Dai, and Susanne Stemmer APL Materials 10, 091116 (2022) Read the article → Semi-metallic SrIrO3 films using solid-source metal-organic molecular beam epitaxy    Rashmi Choudhary, Sreejith Nair, Zhifei Yang, Dooyong Lee, and Bharat Jalan APL Materials 10, 091118 (2022) Read the article → Supercritical transition mechanism of immiscible ethanol/hexadecane droplets    Zhanyuan Wang, Wanhui Zhao, Lei Zhou, Gequn Shu, and Haiqiao Wei Physics of Fluids 34, 092013 (2022) Read the article → Influence of the properties of the plate surface on the oscillations of the cramped drop  Marina A. Pyankova, and Aleksey A. Alabuzhev Physics of Fluids 34, 092015 (2022) Read the article → Diffusio-osmosis of oil–CO2 mixture in inorganic nanopores  Hongwei Zhang, Do Yoon Moh, Shihao Wang, and Rui Qiao Physics of Fluids 34, 092017 (2022) Read the article → Dynamical response and vibrational resonance of a tri-stable energy harvester interfaced with a standard rectifier circuit  Tingting Zhang, Yanfei Jin, Yong Xu, and Xiaole Yue Chaos 32, 093150 (2022) Read the article → Use of a Mylar filter to eliminate vacuum ultraviolet pulse pileup in low-energy x-ray measurements  C. A. Galea, C. P. S. Swanson, S. A. Cohen, and S. J. Thomas Review of Scientific Instruments 93, 093531 (2022) Read the article → Molecular dynamics, transport property, and surface stoichiometry of plasma polymerized cyclohexane thin films      Md. Abdul Momin, Meherun Nesa, Monir Uzzaman, Abhijit Majumdar, and A. H. Bhuiyan AIP Advances 12, 095027 (2022) Read the article → Efficient same-dimensional implicit time advancement parallel scheme and optimization methods for the iteration parameters using a graphics-processing unit  Bohao Zhou, Xudong Huang, Dianfang Bi, Ke Zhang, and Ming Zhou Physics of Fluids 34, 097122 (2022) Read the article → Numerical simulation of the diffusion instability of the oregonator  L. Prokudina AIP Conference Proceedings 2522, 100010 (2022) Read the article → A molecular dynamics study of dislocation-interface boundary interactions in lath martensite  I. Katzarov, N. Ilieva, and B. Yanachkov AIP Conference Proceedings 2522, 110007 (2022) Read the article → Chemical design by artificial intelligence  Daniel H. Ess, Kim E. Jelfs, and Heather J. Kulik J. Chem. Phys. 157, 120401 (2022) Read the article → Computing chemical potentials of solutions from structure factors    Bingqing Cheng J. Chem. Phys. 157, 121101 (2022) Read the article → Communication: Electronic transition of the l–C6+ cation at 417 nm  Jason E. Colley, Dylan S. Orr, and Michael A. Duncan J. Chem. Phys. 157, 121102 (2022) Read the article → Angle-resolved high-order harmonics in wurtzite-type ZnO  Wenkai Li, Zhe Liu, Beijie Shao, Junyu Qian, Yanyan Li, Yujie Peng, and Yuxin Leng Journal of Applied Physics 132, 123102 (2022) Read the article → Development of efficient computational analysis of difference infrared and Raman spectroscopies  Tomonori Hirano, Naoya Yazawa, Lin Wang, and Akihiro Morita J. Chem. Phys. 157, 124105 (2022) Read the article → A new framework for frequency-dependent polarizable force fields  YingXing Cheng, and Toon Verstraelen J. Chem. Phys. 157, 124106 (2022) Read the article → A robust and memory-efficient transition state search method for complex energy landscapes    Samuel J. Avis, Jack R. Panter, and Halim Kusumaatmaja J. Chem. Phys. 157, 124107 (2022) Read the article → Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study  Arghya Ghosh, Subrata Jana, Tomáš Rauch, Fabien Tran, Miguel A. L. Marques, Silvana Botti, Lucian A. Constantin, Manish K. Niranjan, and Prasanjit Samal J. Chem. Phys. 157, 124108 (2022) Read the article → Multilevel simulation of hard-sphere mixtures    Paul B. Rohrbach, Hideki Kobayashi, Robert Scheichl, Nigel B. Wilding, and Robert L. Jack J. Chem. Phys. 157, 124109 (2022) Read the article → Capabilities and limits of the unitary coupled-cluster approach with generalized two-body cluster operators    Andreas Köhn, and Jeppe Olsen J. Chem. Phys. 157, 124110 (2022) Read the article → Importance-sampling FCIQMC: Solving weak sign-problem systems    Niklas Liebermann, Khaldoon Ghanem, and Ali Alavi J. Chem. Phys. 157, 124111 (2022) Read the article → Ultraviolet photodissociation of Mg+–NO complex: Ion imaging of a reaction branching in the excited states  Yuri Ito, Yuji Nakashima, Kenichi Okutsu, Motoyoshi Nakano, and Fuminori Misaizu J. Chem. Phys. 157, 124304 (2022) Read the article → A variational model for the hyperfine resolved spectrum of VO in its ground electronic state    Qianwei Qu, Sergei N. Yurchenko, and Jonathan Tennyson J. Chem. Phys. 157, 124305 (2022) Read the article → Single atom precise, ultrafast, and universal emulation of biological synapses using atomically thin vertical heterostructures  Aykut Turfanda, and Hilmi Ünlü Journal of Applied Physics 132, 124306 (2022) Read the article → Ground state spectroscopy and photochemistry of HAlOH  Tarek Trabelsi, and Joseph S. Francisco J. Chem. Phys. 157, 124307 (2022) Read the article → Anomalous properties in the potential energy landscape of a monatomic liquid across the liquid–gas and liquid–liquid phase transitions  Yang Zhou, Gustavo E. Lopez, and Nicolas Giovambattista J. Chem. Phys. 157, 124502 (2022) Read the article → The thermodynamics of pressurized methanol: A simple hydrogen-bonded liquid as a touchstone for experiment and computer simulations  Yu. D. Fomin, L. N. Dzhavadov, E. N. Tsiok, V. N. Ryzhov, and V. V. Brazhkin J. Chem. Phys. 157, 124503 (2022) Read the article → Computational prediction of new magnetic materials  Saeed Rahmanian Koshkaki, Zahed Allahyari, Artem R. Oganov, Vladimir L. Solozhenko, Ilya B. Polovov, Alexander. S. Belozerov, Andrey A. Katanin, Vladimir I. Anisimov, Evgeny V. Tikhonov, Guang-Rui Qian, Konstantin V. Maksimtsev, Andrey S. Mukhamadeev, Andrey V. Chukin, Aleksandr V. Korolev, Nikolay V. Mushnikov, and Hao Li J. Chem. Phys. 157, 124704 (2022) Read the article → Vacancy diffusion on a brominated Si(100) surface: Critical effect of the dangling bond charge state  T. V. Pavlova, and V. M. Shevlyuga J. Chem. Phys. 157, 124705 (2022) Read the article → Structure and dynamics of a 1,4-polybutadiene melt in an alumina nanopore: A molecular dynamics simulation  L. Tannoury, M. Solar, and W. Paul J. Chem. Phys. 157, 124901 (2022) Read the article → Explicit models of motions to analyze NMR relaxation data in proteins  Nicolas Bolik-Coulon, and Fabien Ferrage J. Chem. Phys. 157, 125102 (2022) Read the article → Theoretical investigation on yttrium clustering in tungsten grain boundary region and strengthening effect  Mingyu Wu, Yujuan Zhang, Zhihang Wang, Kaikai Qiu, Yaxian Shi, and Changchun Ge Journal of Applied Physics 132, 125106 (2022) Read the article → Bending a graphene cantilever by a diamagnetic force  Norio Inui, and Kazunori Maebuchi Journal of Applied Physics 132, 125107 (2022) Read the article → Effects of self-irradiation on deuterium retention and reflectivity of molybdenum, fusion plasma-facing material: Combined experimental and modeling study  M. Yu. Lavrentiev, A. Hollingsworth, J. Hess, S. Davies, A. Wohlers, B. Thomas, H. Salter, A. Baron-Wiechec, I. Jepu, Y. Zayachuk, and N. Peng Journal of Applied Physics 132, 125902 (2022) Read the article → Thorium dicarbide under high pressure and high temperature: Ab initio investigation  B. D. Sahoo, and K. D. Joshi Journal of Applied Physics 132, 125904 (2022) Read the article → Temperature-dependent critical spin-orbit field for orthogonal switching in antiferromagnets  R. Rama-Eiroa, R. M. Otxoa, and U. Atxitia Appl. Phys. Lett. 121, 132401 (2022) Read the article → Band bending induced resonant tunneling in ferroelectric tunnel junctions  Xingwen Zheng, Ying Yang, Qing Zhang, Jing Li, and Xiaohui Liu Appl. Phys. Lett. 121, 132902 (2022) Read the article → Gradient nano-grained graphene as 2D thermal rectifier: A molecular dynamics based machine learning study  Ke Xu, Ting Liang, Yuequn Fu, Zhen Wang, Zheyong Fan, Ning Wei, Jianbin Xu, Zhisen Zhang, and Jianyang Wu Appl. Phys. Lett. 121, 133501 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2022 AIP Publishing. 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